N-(4-fluoro-2-methylphenyl)-3-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 354870
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(c1ncccc1O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H24FN3O3/c1-14-12-16(22)7-8-17(14)24-19(27)9-6-15-4-3-11-25(13-15)21(28)20-18(26)5-2-10-23-20/h2,5,7-8,10,12,15,26H,3-4,6,9,11,13H2,1H3,(H,24,27)
• InChIKey: AHSOTLIJDQJEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 7.523165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6564562
• LogD (pH = 7.4): 3.4239135
• Log P: 3.6605105
• 摩尔折射率: 105.3977 cm^3
• 极化性: 39.139946 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.61
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5